6-fluoro-2-oxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 844483
• 分子式: C22H17FN2O2
• 平均质量: 360.3809832
• 单一同位素质量: 360.12740601
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CC=C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: C=CCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)CC#Cc1ccccc1
• InChI: InChI=1S/C22H17FN2O2/c1-2-12-25(13-6-9-16-7-4-3-5-8-16)22(27)19-15-21(26)24-20-11-10-17(23)14-18(19)20/h2-5,7-8,10-11,14-15H,1,12-13H2,(H,24,26)
• InChIKey: XPGDYYSDOPIZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1H-quinoline-4-carboxamide
• 别名: N-allyl-6-fluoro-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.56068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8009076
• LogD (pH = 7.4): 3.8009076
• Log P: 3.8009079
• 摩尔折射率: 102.5176 cm^3
• 极化性: 38.14125 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6